trimethyl(propyl)azanium benzoate

C13H21NO2 — CID 177306641

IUPACtrimethyl(propyl)azanium benzoate
SMILESCCC[N+](C)(C)C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H16N/c8-7(9)6-4-2-1-3-5-6;1-5-6-7(2,3)4/h1-5H,(H,8,9);5-6H2,1-4H3/q;+1/p-1
InChIKeyACJMJLIOWZBOJH-UHFFFAOYSA-M
MW223.32 g/mol
LogP1.15
Rot. Bonds3

About trimethyl(propyl)azanium benzoate

trimethyl(propyl)azanium benzoate (PubChem CID 177306641) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is trimethyl(propyl)azanium benzoate.

Molecular Properties

Compound Nametrimethyl(propyl)azanium benzoate
PubChem CID177306641
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametrimethyl(propyl)azanium benzoate
SMILESCCC[N+](C)(C)C.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H16N/c8-7(9)6-4-2-1-3-5-6;1-5-6-7(2,3)4/h1-5H,(H,8,9);5-6H2,1-4H3/q;+1/p-1
InChIKeyACJMJLIOWZBOJH-UHFFFAOYSA-M
XLogP1.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azanium;ethanol;benzoate
CID 158099559
ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
CID 101288470
CID 101288470
fluoromethane benzoate
CID 162095004
cadmium benzoate
CID 170839001
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
barium(2+) benzoate
CID 22608800
platinum(4+) tetrabenzoate
CID 173022810

Frequently Asked Questions

What is the IUPAC name of trimethyl(propyl)azanium benzoate?
The IUPAC name of trimethyl(propyl)azanium benzoate (CID 177306641) is trimethyl(propyl)azanium benzoate.
What is the SMILES notation for trimethyl(propyl)azanium benzoate?
The canonical SMILES for trimethyl(propyl)azanium benzoate is CCC[N+](C)(C)C.O=C([O-])c1ccccc1.
What is the InChIKey of trimethyl(propyl)azanium benzoate?
The InChIKey is ACJMJLIOWZBOJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C6H16N/c8-7(9)6-4-2-1-3-5-6;1-5-6-7(2,3)4/h1-5H,(H,8,9);5-6H2,1-4H3/q;+1/p-1.
What are the key properties of trimethyl(propyl)azanium benzoate?
trimethyl(propyl)azanium benzoate has a molecular weight of 223.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(propyl)azanium benzoate is sourced from PubChem (CID 177306641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).